Crystallography Open Database

Information card for entry 4118383

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Structure parameters

Formula	C18 H28 N2
Calculated formula	C18 H28 N2
SMILES	[C@@]123[C@]4([C@@H](C(C(C)(C)C)=N3)N4C(=C1)C(C)(C)C)CCCC2
Title of publication	2,6-Diazasemibullvalenes: Synthesis, Structural Characterization, Reaction Chemistry, and Theoretical Analysis
Authors of publication	Shaoguang Zhang; Junnian Wei; Ming Zhan; Qian Luo; Chao Wang; Wen-Xiong Zhang; Zhenfeng Xi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11964 - 11967
a	9.951 ± 0.002 Å
b	11.461 ± 0.002 Å
c	15.275 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1742.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.3409
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	0.876
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118383.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4118383.cif
178954	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118383.cif
75908	2013-03-13	cif/ Adding structures of 4118383 via cif-deposit CGI script.	4118383.cif